CID 89378962

C10H16BBrO4 — CID 89378962

IUPAC—
SMILES[B][C@@H](CC[C@@H](Br)C(=O)OCC)C(=O)OCC
InChIInChI=1S/C10H16BBrO4/c1-3-15-9(13)7(11)5-6-8(12)10(14)16-4-2/h7-8H,3-6H2,1-2H3/t7-,8+/m0/s1
InChIKeyMYWUCCHASXSLSQ-JGVFFNPUSA-N
MW290.95 g/mol
LogP1.61
Rot. Bonds7

About CID 89378962

CID 89378962 (PubChem CID 89378962) has the molecular formula C10H16BBrO4 and a molecular weight of 290.95 g/mol.

Molecular Properties

Compound NameCID 89378962
PubChem CID89378962
Molecular FormulaC10H16BBrO4
Molecular Weight290.95 g/mol
Exact Mass290.03
IUPAC Name—
SMILES[B][C@@H](CC[C@@H](Br)C(=O)OCC)C(=O)OCC
InChIInChI=1S/C10H16BBrO4/c1-3-15-9(13)7(11)5-6-8(12)10(14)16-4-2/h7-8H,3-6H2,1-2H3/t7-,8+/m0/s1
InChIKeyMYWUCCHASXSLSQ-JGVFFNPUSA-N
XLogP1.61
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.95
LogP ≤ 51.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

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CID 89328351
CID 89328351
diethyl (2S)-2-bromobutanedioate
CID 10422366
CID 89010159
CID 89010159
ethyl 2-bromo-2-hydroxyacetate
CID 57173380
ethyl (2R)-2-bromopropanoate
CID 7003709
ethyl 2-bromo-4,4,4-trichlorobutanoate
CID 573135
ethyl 2-bromo-2-sulfanylacetate
CID 87714166
ethyl 2-bromo-4,4,5,5,6,6,7,7,7-nonafluoroheptanoate
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octyl 2-bromododecanoate
CID 146451299

Frequently Asked Questions

What is the IUPAC name of CID 89378962?
The IUPAC name of CID 89378962 (CID 89378962) is not available.
What is the SMILES notation for CID 89378962?
The canonical SMILES for CID 89378962 is [B][C@@H](CC[C@@H](Br)C(=O)OCC)C(=O)OCC.
What is the InChIKey of CID 89378962?
The InChIKey is MYWUCCHASXSLSQ-JGVFFNPUSA-N. The full InChI is InChI=1S/C10H16BBrO4/c1-3-15-9(13)7(11)5-6-8(12)10(14)16-4-2/h7-8H,3-6H2,1-2H3/t7-,8+/m0/s1.
What are the key properties of CID 89378962?
CID 89378962 has a molecular weight of 290.95 g/mol, XLogP of 1.61, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 89378962 is sourced from PubChem (CID 89378962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).